BioLiP

PDB

BioLiP

PDB CCD ID:

LKW

Number of entries in BioLiP:

Chemical formula:

C22 H17 N3 O4

InChI:

InChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25)

InChIKey:

AJRMTRZJIPBKHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O

Name:

6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ZINC:

ZINC000020492357

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).